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Added basis module for easy export
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@ -3606,4 +3606,4 @@ D 5
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5 1.507524E+00 2.667560E-01
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D 1
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1 5.030000E-01 1.000000E+00
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$END
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$END
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@ -562,6 +562,57 @@ let run ?o b au c d m p cart xyz_file =
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and ao_expo = create_expo_coef `Expos
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in
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let () =
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let shell_num = List.length basis in
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let lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list list =
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list_map ( fun (g,_) -> g.Gto.lc ) basis
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in
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let ang_mom =
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list_map (fun (l : (GaussianPrimitive.t * Qptypes.AO_coef.t) list) ->
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let x, _ = List.hd l in
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Angmom.to_l x.GaussianPrimitive.sym |> Qptypes.Positive_int.to_int
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) lc
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in
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let expo =
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list_map (fun l -> list_map (fun (x,_) -> Qptypes.AO_expo.to_float x.GaussianPrimitive.expo) l ) lc
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|> List.concat
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in
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let coef =
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list_map (fun l ->
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list_map (fun (_,x) -> Qptypes.AO_coef.to_float x) l
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) lc
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|> List.concat
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in
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let shell_prim_num =
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list_map List.length lc
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in
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let shell_prim_idx =
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let rec aux count accu = function
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| [] -> List.rev accu
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| l::rest ->
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let newcount = count+(List.length l) in
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aux newcount (count::accu) rest
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in
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aux 1 [] lc
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in
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let prim_num = List.length coef in
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Ezfio.set_basis_typ "Gaussian";
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Ezfio.set_basis_shell_num shell_num;
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Ezfio.set_basis_prim_num prim_num ;
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Ezfio.set_basis_shell_prim_num (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
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Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
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Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
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Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |]
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~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
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Ezfio.set_basis_shell_prim_coef (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| prim_num |] ~data:coef) ;
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Ezfio.set_basis_shell_prim_expo (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| prim_num |] ~data:expo) ;
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Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
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Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
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@ -1 +1,2 @@
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nuclei
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basis
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@ -56,39 +56,6 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) ]
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implicit none
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BEGIN_DOC
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! |AO| normalization for interfacing with libint
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END_DOC
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double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: i,j,k
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nz=100
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C_A(1) = 0.d0
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C_A(2) = 0.d0
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C_A(3) = 0.d0
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do i=1,ao_num
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powA(1) = ao_l(i)
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powA(2) = 0
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powA(3) = 0
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! Normalization of the contracted basis functions
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norm = 0.d0
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do j=1,ao_prim_num(i)
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do k=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
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enddo
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enddo
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ao_coef_normalization_libint_factor(i) = ao_coef_normalization_factor(i) * sqrt(norm)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num,ao_prim_num_max) ]
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&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num,ao_prim_num_max) ]
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implicit none
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@ -1,7 +1,12 @@
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[basis]
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type: character*(256)
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doc: Name of the |AO| basis set
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interface: ezfio
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interface: ezfio, provider
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[typ]
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type: character*(32)
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doc: Type of basis set. Only 'Gaussian' is supported
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interface: ezfio, provider
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[shell_num]
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type: integer
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@ -14,9 +19,20 @@ doc: Number of primitives per |AO|
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size: (basis.shell_num)
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interface: ezfio, provider
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[prim_num]
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type: integer
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doc: Total number of primitives
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interface: ezfio, provider
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[shell_ang_mom]
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type: integer
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doc: Angular momentum of each shell
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size: (basis.shell_num)
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interface: ezfio, provider
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[shell_prim_num]
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type: integer
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doc: Max number of primitives in a shell
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doc: Number of primitives in a shell
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size: (basis.shell_num)
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interface: ezfio, provider
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@ -32,16 +48,16 @@ doc: Index of the nucleus on which the shell is centered
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size: (basis.shell_num)
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interface: ezfio, provider
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[shell_coef]
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[shell_prim_coef]
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type: double precision
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doc: Primitive coefficients
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size: (basis.shell_prim_num)
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size: (basis.prim_num)
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interface: ezfio, provider
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[shell_expo]
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[shell_prim_expo]
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type: double precision
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doc: Exponents in the shell
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size: (basis.shell_prim_num)
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size: (basis.prim_num)
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interface: ezfio, provider
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